# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0minUV
_database_code_depnum_ccdc_archive 'CCDC 1539843'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3213(8)
_cell_length_b                   6.2222(3)
_cell_length_c                   16.8774(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(4)
_cell_angle_gamma                90
_cell_volume                     2548.19(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    2355
_cell_measurement_theta_min      2.4010
_cell_measurement_theta_max      26.4020

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            10026
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5012
_reflns_number_gt                3040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.5078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5012
_refine_ls_number_parameters     323
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27200(7) 1.3515(3) 0.53817(12) 0.0768(6) Uani 1 1 d . . . . .
O2 O 0.45579(6) 0.7938(3) 0.31727(10) 0.0638(5) Uani 1 1 d . . . . .
O3 O 0.40690(7) 0.4967(3) 0.32732(12) 0.0730(5) Uani 1 1 d . . . . .
C2 C 0.16113(9) 1.0835(4) 0.48911(14) 0.0578(6) Uani 1 1 d . . . . .
C3 C 0.11200(11) 0.9973(5) 0.51278(18) 0.0722(8) Uani 1 1 d . . . . .
H3 H 0.0795(11) 1.006(4) 0.4779(15) 0.070(8) Uiso 1 1 d . . . . .
C4 C 0.10864(10) 0.8941(5) 0.58462(17) 0.0723(8) Uani 1 1 d . . . . .
C5 C 0.15591(10) 0.8778(5) 0.63398(17) 0.0665(7) Uani 1 1 d . . . . .
H5 H 0.1566(9) 0.809(4) 0.6822(16) 0.064(7) Uiso 1 1 d . . . . .
C6 C 0.20662(9) 0.9608(4) 0.61411(14) 0.0538(6) Uani 1 1 d . . . . .
C1 C 0.20806(9) 1.0655(4) 0.54086(13) 0.0487(6) Uani 1 1 d . . . . .
C7 C 0.26139(9) 1.1665(4) 0.51966(13) 0.0491(6) Uani 1 1 d . . . . .
C8 C 0.30107(8) 1.0375(3) 0.47548(12) 0.0423(5) Uani 1 1 d . . . . .
C9 C 0.35042(9) 1.1319(4) 0.45638(13) 0.0469(5) Uani 1 1 d . . . . .
H9 H 0.3585(8) 1.283(4) 0.4731(12) 0.047(6) Uiso 1 1 d . . . . .
C10 C 0.38735(9) 1.0179(4) 0.41441(13) 0.0476(6) Uani 1 1 d . . . . .
H10 H 0.4209(9) 1.084(3) 0.4015(13) 0.050(6) Uiso 1 1 d . . . . .
C11 C 0.37635(8) 0.8094(3) 0.39011(12) 0.0399(5) Uani 1 1 d . . . . .
C12 C 0.32766(8) 0.7141(4) 0.41045(13) 0.0461(5) Uani 1 1 d . . . . .
H12 H 0.3192(8) 0.567(4) 0.3953(13) 0.050(6) Uiso 1 1 d . . . . .
C13 C 0.29033(9) 0.8272(4) 0.45283(13) 0.0466(5) Uani 1 1 d . . . . .
H13 H 0.2564(8) 0.761(3) 0.4657(12) 0.046(6) Uiso 1 1 d . . . . .
C14 C 0.41597(9) 0.6882(4) 0.34101(13) 0.0480(5) Uani 1 1 d . . . . .
C15 C 0.16333(11) 1.1972(5) 0.40995(16) 0.0718(8) Uani 1 1 d . . . . .
H15 H 0.2023 1.2207 0.4010 0.086 Uiso 1 1 calc R U . . .
C16 C 0.13602(18) 1.4167(6) 0.4120(2) 0.1257(15) Uani 1 1 d . . . . .
H16A H 0.1522 1.4979 0.4559 0.189 Uiso 1 1 calc R U . . .
H16B H 0.1413 1.4916 0.3634 0.189 Uiso 1 1 calc R U . . .
H16C H 0.0973 1.3991 0.4179 0.189 Uiso 1 1 calc R U . . .
C17 C 0.13894(17) 1.0633(7) 0.3414(2) 0.1212(14) Uani 1 1 d . . . . .
H17A H 0.1412 1.1416 0.2927 0.182 Uiso 1 1 calc R U . . .
H17B H 0.1591 0.9312 0.3386 0.182 Uiso 1 1 calc R U . . .
H17C H 0.1010 1.0324 0.3493 0.182 Uiso 1 1 calc R U . . .
C18 C 0.05388(12) 0.8060(7) 0.6091(2) 0.1019(11) Uani 1 1 d . . . . .
H18 H 0.0262 0.8441 0.5665 0.122 Uiso 1 1 calc R U . . .
C19 C 0.05400(18) 0.5663(9) 0.6143(3) 0.161(2) Uani 1 1 d . . . . .
H19A H 0.0657 0.5070 0.5657 0.242 Uiso 1 1 calc R U . . .
H19B H 0.0789 0.5215 0.6577 0.242 Uiso 1 1 calc R U . . .
H19C H 0.0175 0.5164 0.6227 0.242 Uiso 1 1 calc R U . . .
C20 C 0.03620(16) 0.9092(9) 0.6821(3) 0.165(2) Uani 1 1 d . . . . .
H20A H 0.0368 1.0625 0.6759 0.248 Uiso 1 1 calc R U . . .
H20B H -0.0005 0.8634 0.6913 0.248 Uiso 1 1 calc R U . . .
H20C H 0.0608 0.8685 0.7264 0.248 Uiso 1 1 calc R U . . .
C21 C 0.25747(10) 0.9424(4) 0.67051(15) 0.0631(7) Uani 1 1 d . . . . .
H21 H 0.2892 0.9786 0.6404 0.076 Uiso 1 1 calc R U . . .
C22 C 0.25629(14) 1.1022(5) 0.7381(2) 0.0934(10) Uani 1 1 d . . . . .
H22A H 0.2890 1.0864 0.7727 0.140 Uiso 1 1 calc R U . . .
H22B H 0.2546 1.2455 0.7170 0.140 Uiso 1 1 calc R U . . .
H22C H 0.2245 1.0759 0.7674 0.140 Uiso 1 1 calc R U . . .
C23 C 0.26656(13) 0.7166(5) 0.70228(19) 0.0871(9) Uani 1 1 d . . . . .
H23A H 0.2992 0.7134 0.7376 0.131 Uiso 1 1 calc R U . . .
H23B H 0.2354 0.6735 0.7305 0.131 Uiso 1 1 calc R U . . .
H23C H 0.2709 0.6197 0.6589 0.131 Uiso 1 1 calc R U . . .
N1 N 0.55728(7) 0.6742(3) 0.27071(11) 0.0512(5) Uani 0.720(10) 1 d D U P A 1
H1A H 0.5623 0.7995 0.2468 0.077 Uiso 0.720(10) 1 calc R U P A 1
H1B H 0.5574 0.5687 0.2351 0.077 Uiso 0.720(10) 1 calc R U P A 1
H1C H 0.5251 0.6758 0.2928 0.077 Uiso 0.720(10) 1 calc R U P A 1
C24 C 0.6026(4) 0.6385(16) 0.3334(5) 0.070(2) Uani 0.720(10) 1 d D U P A 1
H24A H 0.6028 0.7558 0.3713 0.084 Uiso 0.720(10) 1 calc R U P A 1
H24B H 0.6376 0.6403 0.3091 0.084 Uiso 0.720(10) 1 calc R U P A 1
C25 C 0.5970(2) 0.4295(11) 0.3767(3) 0.0812(18) Uani 0.720(10) 1 d D U P A 1
H25A H 0.5983 0.3133 0.3386 0.097 Uiso 0.720(10) 1 calc R U P A 1
H25B H 0.6288 0.4136 0.4144 0.097 Uiso 0.720(10) 1 calc R U P A 1
C26 C 0.5459(3) 0.4035(16) 0.4208(5) 0.118(4) Uani 0.720(10) 1 d D U P A 1
H26A H 0.5464 0.2655 0.4463 0.177 Uiso 0.720(10) 1 calc R U P A 1
H26B H 0.5446 0.5145 0.4601 0.177 Uiso 0.720(10) 1 calc R U P A 1
H26C H 0.5141 0.4139 0.3842 0.177 Uiso 0.720(10) 1 calc R U P A 1
N1B N 0.55728(7) 0.6742(3) 0.27071(11) 0.0512(5) Uani 0.280(10) 1 d D U P A 2
H1B1 H 0.5734 0.7676 0.2398 0.077 Uiso 0.280(10) 1 calc R U P A 2
H1B2 H 0.5557 0.5459 0.2474 0.077 Uiso 0.280(10) 1 calc R U P A 2
H1B3 H 0.5233 0.7189 0.2785 0.077 Uiso 0.280(10) 1 calc R U P A 2
C24B C 0.5896(9) 0.658(4) 0.3481(11) 0.087(8) Uani 0.280(10) 1 d D U P A 2
H24C H 0.5919 0.7995 0.3721 0.105 Uiso 0.280(10) 1 calc R U P A 2
H24D H 0.6268 0.6132 0.3386 0.105 Uiso 0.280(10) 1 calc R U P A 2
C25B C 0.5660(10) 0.501(3) 0.4073(10) 0.112(8) Uani 0.280(10) 1 d D U P A 2
H25C H 0.5857 0.5194 0.4588 0.135 Uiso 0.280(10) 1 calc R U P A 2
H25D H 0.5276 0.5365 0.4130 0.135 Uiso 0.280(10) 1 calc R U P A 2
C26B C 0.5697(10) 0.268(3) 0.3830(11) 0.134(7) Uani 0.280(10) 1 d D U P A 2
H26D H 0.5544 0.1788 0.4223 0.201 Uiso 0.280(10) 1 calc R U P A 2
H26E H 0.5496 0.2472 0.3327 0.201 Uiso 0.280(10) 1 calc R U P A 2
H26F H 0.6077 0.2301 0.3785 0.201 Uiso 0.280(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.216(3) . ?
O2 C14 1.258(3) . ?
O3 C14 1.231(3) . ?
C2 C3 1.393(3) . ?
C2 C1 1.394(3) . ?
C2 C15 1.516(3) . ?
C3 C4 1.379(4) . ?
C4 C5 1.377(4) . ?
C4 C18 1.523(4) . ?
C5 C6 1.399(3) . ?
C6 C1 1.400(3) . ?
C6 C21 1.513(3) . ?
C1 C7 1.506(3) . ?
C7 C8 1.493(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.388(3) . ?
C11 C14 1.514(3) . ?
C12 C13 1.385(3) . ?
C15 C17 1.514(5) . ?
C15 C16 1.520(4) . ?
C18 C20 1.479(6) . ?
C18 C19 1.494(6) . ?
C21 C23 1.515(4) . ?
C21 C22 1.515(4) . ?
N1 C24 1.491(8) . ?
C24 C25 1.503(9) . ?
C25 C26 1.500(8) . ?
N1B C24B 1.481(17) . ?
C24B C25B 1.537(17) . ?
C25B C26B 1.510(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 118.1(2) . . ?
C3 C2 C15 121.0(2) . . ?
C1 C2 C15 120.9(2) . . ?
C4 C3 C2 122.3(3) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C18 121.3(3) . . ?
C3 C4 C18 120.7(3) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C21 121.2(2) . . ?
C1 C6 C21 121.5(2) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 C7 120.0(2) . . ?
C6 C1 C7 118.5(2) . . ?
O1 C7 C8 120.28(19) . . ?
O1 C7 C1 120.33(19) . . ?
C8 C7 C1 119.39(19) . . ?
C13 C8 C9 118.96(19) . . ?
C13 C8 C7 122.03(19) . . ?
C9 C8 C7 119.00(19) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C12 118.62(19) . . ?
C10 C11 C14 120.86(18) . . ?
C12 C11 C14 120.51(19) . . ?
C13 C12 C11 120.7(2) . . ?
C8 C13 C12 120.3(2) . . ?
O3 C14 O2 125.3(2) . . ?
O3 C14 C11 118.20(19) . . ?
O2 C14 C11 116.5(2) . . ?
C17 C15 C2 112.5(3) . . ?
C17 C15 C16 111.2(3) . . ?
C2 C15 C16 111.0(2) . . ?
C20 C18 C19 112.6(4) . . ?
C20 C18 C4 112.3(3) . . ?
C19 C18 C4 112.1(3) . . ?
C6 C21 C23 112.7(2) . . ?
C6 C21 C22 111.6(2) . . ?
C23 C21 C22 110.6(2) . . ?
N1 C24 C25 112.8(6) . . ?
C26 C25 C24 116.1(7) . . ?
N1B C24B C25B 114.7(14) . . ?
C26B C25B C24B 114(2) . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.032

_chemical_properties_physical    ', Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5minUV
_database_code_depnum_ccdc_archive 'CCDC 1539844'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.2843(7)
_cell_length_b                   6.21701(19)
_cell_length_c                   16.8622(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.924(3)
_cell_angle_gamma                90
_cell_volume                     2539.81(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    2412
_cell_measurement_theta_min      2.5160
_cell_measurement_theta_max      26.6180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            9781
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4998
_reflns_number_gt                3229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+0.7596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4998
_refine_ls_number_parameters     323
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27168(7) 1.3512(3) 0.53837(11) 0.0754(5) Uani 1 1 d . . . . .
O2 O 0.45581(6) 0.7942(3) 0.31744(10) 0.0641(5) Uani 1 1 d . . . . .
O3 O 0.40678(7) 0.4966(3) 0.32707(11) 0.0714(5) Uani 1 1 d . . . . .
C2 C 0.16088(9) 1.0822(4) 0.48880(14) 0.0581(6) Uani 1 1 d . . . . .
C3 C 0.11181(11) 0.9952(5) 0.51210(17) 0.0710(8) Uani 1 1 d . . . . .
H3 H 0.0797(11) 1.001(4) 0.4770(15) 0.074(8) Uiso 1 1 d . . . . .
C4 C 0.10828(10) 0.8924(5) 0.58438(17) 0.0722(8) Uani 1 1 d . . . . .
C5 C 0.15593(10) 0.8765(5) 0.63407(17) 0.0675(7) Uani 1 1 d . . . . .
H5 H 0.1552(9) 0.802(4) 0.6816(15) 0.062(7) Uiso 1 1 d . . . . .
C6 C 0.20616(9) 0.9600(4) 0.61402(13) 0.0537(6) Uani 1 1 d . . . . .
C1 C 0.20788(8) 1.0643(3) 0.54075(13) 0.0487(5) Uani 1 1 d . . . . .
C7 C 0.26118(9) 1.1661(4) 0.51984(13) 0.0501(5) Uani 1 1 d . . . . .
C8 C 0.30097(8) 1.0368(3) 0.47555(12) 0.0425(5) Uani 1 1 d . . . . .
C9 C 0.35020(9) 1.1316(4) 0.45653(13) 0.0476(5) Uani 1 1 d . . . . .
H9 H 0.3586(8) 1.279(4) 0.4738(12) 0.049(6) Uiso 1 1 d . . . . .
C10 C 0.38738(9) 1.0180(4) 0.41455(13) 0.0480(5) Uani 1 1 d . . . . .
H10 H 0.4213(9) 1.085(3) 0.4011(13) 0.052(6) Uiso 1 1 d . . . . .
C11 C 0.37608(8) 0.8094(3) 0.39004(11) 0.0400(5) Uani 1 1 d . . . . .
C12 C 0.32754(8) 0.7139(4) 0.41052(13) 0.0456(5) Uani 1 1 d . . . . .
H12 H 0.3198(8) 0.571(3) 0.3965(12) 0.042(5) Uiso 1 1 d . . . . .
C13 C 0.29009(9) 0.8265(3) 0.45284(13) 0.0462(5) Uani 1 1 d . . . . .
H13 H 0.2567(8) 0.759(3) 0.4663(12) 0.048(6) Uiso 1 1 d . . . . .
C14 C 0.41587(9) 0.6885(4) 0.34099(13) 0.0477(5) Uani 1 1 d . . . . .
C15 C 0.16294(11) 1.1964(5) 0.40944(15) 0.0717(8) Uani 1 1 d . . . . .
H15 H 0.2019 1.2211 0.4006 0.086 Uiso 1 1 calc R U . . .
C16 C 0.13533(17) 1.4140(6) 0.4113(2) 0.1244(14) Uani 1 1 d . . . . .
H16A H 0.1372 1.4829 0.3606 0.187 Uiso 1 1 calc R U . . .
H16B H 0.0974 1.3961 0.4227 0.187 Uiso 1 1 calc R U . . .
H16C H 0.1539 1.5013 0.4518 0.187 Uiso 1 1 calc R U . . .
C17 C 0.13886(16) 1.0605(7) 0.34067(19) 0.1183(13) Uani 1 1 d . . . . .
H17A H 0.1572 0.9236 0.3411 0.177 Uiso 1 1 calc R U . . .
H17B H 0.1001 1.0392 0.3460 0.177 Uiso 1 1 calc R U . . .
H17C H 0.1440 1.1328 0.2914 0.177 Uiso 1 1 calc R U . . .
C18 C 0.05369(12) 0.8036(7) 0.6086(2) 0.0999(11) Uani 1 1 d . . . . .
H18 H 0.0260 0.8414 0.5660 0.120 Uiso 1 1 calc R U . . .
C19 C 0.05399(18) 0.5616(8) 0.6139(3) 0.1549(19) Uani 1 1 d . . . . .
H19A H 0.0658 0.5023 0.5653 0.232 Uiso 1 1 calc R U . . .
H19B H 0.0789 0.5170 0.6575 0.232 Uiso 1 1 calc R U . . .
H19C H 0.0175 0.5113 0.6223 0.232 Uiso 1 1 calc R U . . .
C20 C 0.03580(16) 0.9057(9) 0.6819(3) 0.161(2) Uani 1 1 d . . . . .
H20A H 0.0362 1.0593 0.6760 0.241 Uiso 1 1 calc R U . . .
H20B H -0.0009 0.8592 0.6910 0.241 Uiso 1 1 calc R U . . .
H20C H 0.0605 0.8650 0.7263 0.241 Uiso 1 1 calc R U . . .
C21 C 0.25733(10) 0.9419(4) 0.67046(14) 0.0641(7) Uani 1 1 d . . . . .
H21 H 0.2891 0.9784 0.6402 0.077 Uiso 1 1 calc R U . . .
C22 C 0.25598(14) 1.1031(5) 0.73807(19) 0.0924(9) Uani 1 1 d . . . . .
H22A H 0.2501 1.2449 0.7166 0.139 Uiso 1 1 calc R U . . .
H22B H 0.2265 1.0670 0.7709 0.139 Uiso 1 1 calc R U . . .
H22C H 0.2905 1.0991 0.7694 0.139 Uiso 1 1 calc R U . . .
C23 C 0.26661(13) 0.7163(5) 0.70242(18) 0.0864(9) Uani 1 1 d . . . . .
H23A H 0.2994 0.7137 0.7377 0.130 Uiso 1 1 calc R U . . .
H23B H 0.2355 0.6732 0.7308 0.130 Uiso 1 1 calc R U . . .
H23C H 0.2709 0.6191 0.6590 0.130 Uiso 1 1 calc R U . . .
N1 N 0.55727(7) 0.6742(3) 0.27065(11) 0.0505(5) Uani 0.725(9) 1 d D U P A 1
H1A H 0.5617 0.8004 0.2470 0.076 Uiso 0.725(9) 1 calc R U P A 1
H1B H 0.5582 0.5691 0.2349 0.076 Uiso 0.725(9) 1 calc R U P A 1
H1C H 0.5249 0.6722 0.2923 0.076 Uiso 0.725(9) 1 calc R U P A 1
C24 C 0.6025(3) 0.6422(10) 0.3338(5) 0.0697(19) Uani 0.725(9) 1 d D U P A 1
H24A H 0.6017 0.7585 0.3721 0.084 Uiso 0.725(9) 1 calc R U P A 1
H24B H 0.6378 0.6472 0.3101 0.084 Uiso 0.725(9) 1 calc R U P A 1
C25 C 0.59714(18) 0.4287(9) 0.3765(3) 0.0805(16) Uani 0.725(9) 1 d D U P A 1
H25A H 0.5980 0.3139 0.3377 0.097 Uiso 0.725(9) 1 calc R U P A 1
H25B H 0.6290 0.4108 0.4138 0.097 Uiso 0.725(9) 1 calc R U P A 1
C26 C 0.5459(2) 0.4034(14) 0.4210(4) 0.117(3) Uani 0.725(9) 1 d D U P A 1
H26A H 0.5460 0.2646 0.4459 0.176 Uiso 0.725(9) 1 calc R U P A 1
H26B H 0.5450 0.5134 0.4609 0.176 Uiso 0.725(9) 1 calc R U P A 1
H26C H 0.5139 0.4162 0.3846 0.176 Uiso 0.725(9) 1 calc R U P A 1
N1B N 0.55727(7) 0.6742(3) 0.27065(11) 0.0505(5) Uani 0.275(9) 1 d D U P A 2
H1B1 H 0.5750 0.7593 0.2385 0.076 Uiso 0.275(9) 1 calc R U P A 2
H1B2 H 0.5516 0.5465 0.2477 0.076 Uiso 0.275(9) 1 calc R U P A 2
H1B3 H 0.5250 0.7333 0.2801 0.076 Uiso 0.275(9) 1 calc R U P A 2
C24B C 0.5913(9) 0.647(3) 0.3475(11) 0.099(9) Uani 0.275(9) 1 d D U P A 2
H24C H 0.5981 0.7871 0.3712 0.118 Uiso 0.275(9) 1 calc R U P A 2
H24D H 0.6268 0.5858 0.3363 0.118 Uiso 0.275(9) 1 calc R U P A 2
C25B C 0.5646(8) 0.502(2) 0.4081(8) 0.108(7) Uani 0.275(9) 1 d D U P A 2
H25C H 0.5826 0.5242 0.4606 0.129 Uiso 0.275(9) 1 calc R U P A 2
H25D H 0.5259 0.5385 0.4101 0.129 Uiso 0.275(9) 1 calc R U P A 2
C26B C 0.5702(9) 0.266(2) 0.3840(11) 0.132(7) Uani 0.275(9) 1 d D U P A 2
H26D H 0.5535 0.1761 0.4219 0.198 Uiso 0.275(9) 1 calc R U P A 2
H26E H 0.5520 0.2445 0.3323 0.198 Uiso 0.275(9) 1 calc R U P A 2
H26F H 0.6086 0.2302 0.3827 0.198 Uiso 0.275(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.215(3) . ?
O2 C14 1.258(2) . ?
O3 C14 1.233(3) . ?
C2 C3 1.390(3) . ?
C2 C1 1.395(3) . ?
C2 C15 1.519(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.385(4) . ?
C4 C18 1.518(4) . ?
C5 C6 1.388(3) . ?
C6 C1 1.399(3) . ?
C6 C21 1.517(3) . ?
C1 C7 1.504(3) . ?
C7 C8 1.495(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.385(3) . ?
C11 C14 1.514(3) . ?
C12 C13 1.384(3) . ?
C15 C16 1.512(4) . ?
C15 C17 1.519(4) . ?
C18 C20 1.481(5) . ?
C18 C19 1.507(6) . ?
C21 C23 1.514(4) . ?
C21 C22 1.520(4) . ?
N1 C24 1.490(7) . ?
C24 C25 1.520(6) . ?
C25 C26 1.505(6) . ?
N1B C24B 1.499(16) . ?
C24B C25B 1.538(10) . ?
C25B C26B 1.528(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 118.2(2) . . ?
C3 C2 C15 120.8(2) . . ?
C1 C2 C15 121.1(2) . . ?
C4 C3 C2 122.3(3) . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C18 120.9(3) . . ?
C5 C4 C18 121.3(3) . . ?
C4 C5 C6 122.5(2) . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C21 121.0(2) . . ?
C1 C6 C21 121.1(2) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C1 C7 119.97(19) . . ?
C6 C1 C7 118.7(2) . . ?
O1 C7 C8 120.4(2) . . ?
O1 C7 C1 120.45(19) . . ?
C8 C7 C1 119.13(19) . . ?
C13 C8 C9 119.20(19) . . ?
C13 C8 C7 121.92(19) . . ?
C9 C8 C7 118.88(19) . . ?
C10 C9 C8 120.4(2) . . ?
C9 C10 C11 120.7(2) . . ?
C10 C11 C12 118.83(19) . . ?
C10 C11 C14 120.52(18) . . ?
C12 C11 C14 120.64(19) . . ?
C13 C12 C11 120.8(2) . . ?
C8 C13 C12 120.1(2) . . ?
O3 C14 O2 125.3(2) . . ?
O3 C14 C11 118.15(19) . . ?
O2 C14 C11 116.59(19) . . ?
C16 C15 C2 111.0(2) . . ?
C16 C15 C17 111.4(3) . . ?
C2 C15 C17 112.2(3) . . ?
C20 C18 C19 112.3(4) . . ?
C20 C18 C4 112.4(3) . . ?
C19 C18 C4 112.2(3) . . ?
C23 C21 C6 112.8(2) . . ?
C23 C21 C22 110.7(2) . . ?
C6 C21 C22 111.3(2) . . ?
N1 C24 C25 111.9(5) . . ?
C26 C25 C24 115.3(6) . . ?
N1B C24B C25B 114.2(12) . . ?
C26B C25B C24B 109.6(9) . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.032

_chemical_properties_physical    ', Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15minUV
_database_code_depnum_ccdc_archive 'CCDC 1539845'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3127(8)
_cell_length_b                   6.2174(2)
_cell_length_c                   16.8560(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.778(3)
_cell_angle_gamma                90
_cell_volume                     2542.45(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    2288
_cell_measurement_theta_min      2.5070
_cell_measurement_theta_max      26.6240

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            9102
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4479
_reflns_number_gt                2942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+0.5587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4479
_refine_ls_number_parameters     404
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27188(11) 1.3496(3) 0.53878(17) 0.0759(8) Uani 0.926(4) 1 d D U P A 1
O2 O 0.45510(18) 0.7930(7) 0.3162(4) 0.0668(11) Uani 0.926(4) 1 d D U P A 1
O3 O 0.40693(15) 0.4941(4) 0.3276(2) 0.0731(9) Uani 0.926(4) 1 d D U P A 1
C2 C 0.16108(12) 1.0809(5) 0.48936(18) 0.0584(7) Uani 0.926(4) 1 d D U P A 1
C3 C 0.11213(12) 0.9926(6) 0.51271(18) 0.0702(9) Uani 0.926(4) 1 d D U P A 1
H3 H 0.0807 1.0021 0.4784 0.084 Uiso 0.926(4) 1 calc R U P A 1
C4 C 0.10858(12) 0.8911(6) 0.5853(2) 0.0726(9) Uani 0.926(4) 1 d D U P A 1
C5 C 0.15615(12) 0.8755(6) 0.63489(19) 0.0670(9) Uani 0.926(4) 1 d D U P A 1
H5 H 0.1545 0.8063 0.6836 0.080 Uiso 0.926(4) 1 calc R U P A 1
C6 C 0.20620(12) 0.9596(5) 0.61450(18) 0.0554(7) Uani 0.926(4) 1 d D U P A 1
C1 C 0.20804(12) 1.0645(5) 0.54117(17) 0.0493(7) Uani 0.926(4) 1 d D U P A 1
C7 C 0.26112(10) 1.1653(4) 0.51886(16) 0.0518(7) Uani 0.926(4) 1 d D U P A 1
C8 C 0.30076(12) 1.0366(5) 0.47458(19) 0.0457(8) Uani 0.926(4) 1 d D U P A 1
C9 C 0.34964(11) 1.1314(5) 0.45505(18) 0.0491(7) Uani 0.926(4) 1 d D U P A 1
H9 H 0.3575 1.2724 0.4703 0.059 Uiso 0.926(4) 1 calc R U P A 1
C10 C 0.38683(15) 1.0168(7) 0.4130(2) 0.0518(10) Uani 0.926(4) 1 d D U P A 1
H10 H 0.4196 1.0814 0.4003 0.062 Uiso 0.926(4) 1 calc R U P A 1
C11 C 0.37572(17) 0.8068(7) 0.3897(3) 0.0433(10) Uani 0.926(4) 1 d D U P A 1
C12 C 0.32740(15) 0.7116(6) 0.4105(2) 0.0473(10) Uani 0.926(4) 1 d D U P A 1
H12 H 0.3199 0.5698 0.3959 0.057 Uiso 0.926(4) 1 calc R U P A 1
C13 C 0.29011(17) 0.8242(8) 0.4528(3) 0.0499(11) Uani 0.926(4) 1 d D U P A 1
H13 H 0.2578 0.7580 0.4668 0.060 Uiso 0.926(4) 1 calc R U P A 1
C14 C 0.41563(14) 0.6870(5) 0.3410(2) 0.0488(9) Uani 0.926(4) 1 d D U P A 1
C15 C 0.16339(16) 1.1935(7) 0.40948(19) 0.0742(10) Uani 0.926(4) 1 d D U P A 1
H15 H 0.2024 1.2160 0.4003 0.089 Uiso 0.926(4) 1 calc R U P A 1
C16 C 0.1365(2) 1.4125(7) 0.4110(3) 0.1211(18) Uani 0.926(4) 1 d D U P A 1
H16A H 0.1385 1.4803 0.3601 0.182 Uiso 0.926(4) 1 calc R U P A 1
H16B H 0.0986 1.3968 0.4228 0.182 Uiso 0.926(4) 1 calc R U P A 1
H16C H 0.1554 1.4996 0.4512 0.182 Uiso 0.926(4) 1 calc R U P A 1
C17 C 0.1390(3) 1.0534(10) 0.3419(2) 0.126(2) Uani 0.926(4) 1 d D U P A 1
H17A H 0.1573 0.9164 0.3433 0.189 Uiso 0.926(4) 1 calc R U P A 1
H17B H 0.1004 1.0329 0.3479 0.189 Uiso 0.926(4) 1 calc R U P A 1
H17C H 0.1440 1.1227 0.2920 0.189 Uiso 0.926(4) 1 calc R U P A 1
C18 C 0.05430(14) 0.8003(8) 0.6095(2) 0.1006(13) Uani 0.926(4) 1 d D U P A 1
H18 H 0.0266 0.8408 0.5673 0.121 Uiso 0.926(4) 1 calc R U P A 1
C19 C 0.0547(3) 0.5589(11) 0.6116(5) 0.169(3) Uani 0.926(4) 1 d D U P A 1
H19A H 0.0668 0.5045 0.5624 0.253 Uiso 0.926(4) 1 calc R U P A 1
H19B H 0.0793 0.5106 0.6548 0.253 Uiso 0.926(4) 1 calc R U P A 1
H19C H 0.0182 0.5072 0.6190 0.253 Uiso 0.926(4) 1 calc R U P A 1
C20 C 0.03602(18) 0.8970(9) 0.6835(3) 0.149(2) Uani 0.926(4) 1 d D U P A 1
H20A H 0.0365 1.0509 0.6790 0.223 Uiso 0.926(4) 1 calc R U P A 1
H20B H -0.0007 0.8497 0.6918 0.223 Uiso 0.926(4) 1 calc R U P A 1
H20C H 0.0604 0.8531 0.7276 0.223 Uiso 0.926(4) 1 calc R U P A 1
C21 C 0.25709(10) 0.9411(4) 0.67039(15) 0.0630(8) Uani 0.926(4) 1 d D U P A 1
H21 H 0.2888 0.9779 0.6399 0.076 Uiso 0.926(4) 1 calc R U P A 1
C22 C 0.25581(16) 1.1024(5) 0.7382(2) 0.0943(11) Uani 0.926(4) 1 d D U P A 1
H22A H 0.2886 1.0872 0.7727 0.141 Uiso 0.926(4) 1 calc R U P A 1
H22B H 0.2540 1.2457 0.7169 0.141 Uiso 0.926(4) 1 calc R U P A 1
H22C H 0.2240 1.0761 0.7677 0.141 Uiso 0.926(4) 1 calc R U P A 1
C23 C 0.26665(13) 0.7160(5) 0.70239(19) 0.0875(10) Uani 0.926(4) 1 d D U P A 1
H23A H 0.2994 0.7139 0.7374 0.131 Uiso 0.926(4) 1 calc R U P A 1
H23B H 0.2357 0.6724 0.7311 0.131 Uiso 0.926(4) 1 calc R U P A 1
H23C H 0.2709 0.6187 0.6590 0.131 Uiso 0.926(4) 1 calc R U P A 1
O1P O 0.2524(16) 1.335(4) 0.527(3) 0.093(10) Uiso 0.074(4) 1 d D U P A 2
O2P O 0.459(3) 0.822(11) 0.327(6) 0.073(7) Uiso 0.074(4) 1 d D U P A 2
O3P O 0.403(2) 0.542(6) 0.310(3) 0.068(7) Uiso 0.074(4) 1 d D U P A 2
C2P C 0.1506(11) 1.028(5) 0.4728(16) 0.061(10) Uiso 0.074(4) 1 d D U P A 2
C3P C 0.1002(12) 0.931(5) 0.4908(17) 0.074(10) Uiso 0.074(4) 1 d D U P A 2
H3P H 0.0691 0.9350 0.4557 0.089 Uiso 0.074(4) 1 calc R U P A 2
C4P C 0.1002(11) 0.831(5) 0.5640(17) 0.057(9) Uiso 0.074(4) 1 d D U P A 2
C5P C 0.1451(12) 0.823(6) 0.6174(19) 0.069(10) Uiso 0.074(4) 1 d D U P A 2
H5P H 0.1421 0.7527 0.6657 0.083 Uiso 0.074(4) 1 calc R U P A 2
C6P C 0.1954(11) 0.917(5) 0.6007(17) 0.056(10) Uiso 0.074(4) 1 d D U P A 2
C1P C 0.1953(10) 1.017(5) 0.5270(15) 0.034(8) Uiso 0.074(4) 1 d D U P A 2
C7P C 0.2535(10) 1.106(4) 0.5428(14) 0.057(9) Uiso 0.074(4) 1 d D U P A 2
C8P C 0.2957(13) 1.014(6) 0.4888(19) 0.046(10) Uiso 0.074(4) 1 d D U P A 2
C9P C 0.3469(13) 1.105(6) 0.479(2) 0.055(10) Uiso 0.074(4) 1 d D U P A 2
H9P H 0.3557 1.2318 0.5061 0.066 Uiso 0.074(4) 1 calc R U P A 2
C10P C 0.3855(15) 1.023(7) 0.431(2) 0.028(9) Uiso 0.074(4) 1 d D U P A 2
H10P H 0.4192 1.0919 0.4276 0.034 Uiso 0.074(4) 1 calc R U P A 2
C11P C 0.374(2) 0.836(8) 0.388(4) 0.041(11) Uiso 0.074(4) 1 d D U P A 2
C12P C 0.323(2) 0.741(8) 0.397(3) 0.054(11) Uiso 0.074(4) 1 d D U P A 2
H12P H 0.3149 0.6136 0.3701 0.064 Uiso 0.074(4) 1 calc R U P A 2
C13P C 0.285(2) 0.827(9) 0.445(4) 0.052(11) Uiso 0.074(4) 1 d D U P A 2
H13P H 0.2515 0.7578 0.4487 0.063 Uiso 0.074(4) 1 calc R U P A 2
C14P C 0.414(2) 0.730(7) 0.335(4) 0.065(11) Uiso 0.074(4) 1 d D U P A 2
C15P C 0.1507(18) 1.175(7) 0.400(2) 0.081(11) Uiso 0.074(4) 1 d D U P A 2
H15P H 0.1878 1.2363 0.4015 0.097 Uiso 0.074(4) 1 calc R U P A 2
C16P C 0.112(3) 1.364(8) 0.407(4) 0.112(18) Uiso 0.074(4) 1 d D U P A 2
H16D H 0.1178 1.4268 0.4594 0.168 Uiso 0.074(4) 1 calc R U P A 2
H16E H 0.1192 1.4696 0.3679 0.168 Uiso 0.074(4) 1 calc R U P A 2
H16F H 0.0745 1.3157 0.3996 0.168 Uiso 0.074(4) 1 calc R U P A 2
C17P C 0.140(2) 1.085(9) 0.320(2) 0.068(12) Uiso 0.074(4) 1 d D U P A 2
H17D H 0.1640 0.9640 0.3135 0.101 Uiso 0.074(4) 1 calc R U P A 2
H17E H 0.1025 1.0390 0.3130 0.101 Uiso 0.074(4) 1 calc R U P A 2
H17F H 0.1471 1.1928 0.2813 0.101 Uiso 0.074(4) 1 calc R U P A 2
C18P C 0.0437(13) 0.753(6) 0.589(3) 0.098(11) Uiso 0.074(4) 1 d D U P A 2
H18P H 0.0204 0.7354 0.5393 0.118 Uiso 0.074(4) 1 calc R U P A 2
C19P C 0.0469(19) 0.539(5) 0.628(3) 0.055(9) Uiso 0.074(4) 1 d D U P A 2
H19D H 0.0628 0.4370 0.5933 0.083 Uiso 0.074(4) 1 calc R U P A 2
H19E H 0.0693 0.5491 0.6767 0.083 Uiso 0.074(4) 1 calc R U P A 2
H19F H 0.0105 0.4929 0.6388 0.083 Uiso 0.074(4) 1 calc R U P A 2
C20P C 0.0203(19) 0.935(7) 0.632(3) 0.105(12) Uiso 0.074(4) 1 d D U P A 2
H20D H 0.0207 1.0628 0.5999 0.158 Uiso 0.074(4) 1 calc R U P A 2
H20E H -0.0170 0.9023 0.6432 0.158 Uiso 0.074(4) 1 calc R U P A 2
H20F H 0.0418 0.9585 0.6810 0.158 Uiso 0.074(4) 1 calc R U P A 2
C21P C 0.2507(11) 1.005(4) 0.6316(14) 0.084(9) Uiso 0.074(4) 1 d D U P A 2
C22P C 0.248(2) 1.166(6) 0.700(2) 0.117(16) Uiso 0.074(4) 1 d D U P A 2
H22D H 0.2849 1.2136 0.7156 0.175 Uiso 0.074(4) 1 calc R U P A 2
H22E H 0.2262 1.2870 0.6823 0.175 Uiso 0.074(4) 1 calc R U P A 2
H22F H 0.2323 1.0980 0.7438 0.175 Uiso 0.074(4) 1 calc R U P A 2
C23P C 0.2896(13) 0.820(5) 0.654(2) 0.081(11) Uiso 0.074(4) 1 d D U P A 2
H23D H 0.3247 0.8768 0.6731 0.122 Uiso 0.074(4) 1 calc R U P A 2
H23E H 0.2745 0.7341 0.6940 0.122 Uiso 0.074(4) 1 calc R U P A 2
H23F H 0.2943 0.7338 0.6073 0.122 Uiso 0.074(4) 1 calc R U P A 2
N1 N 0.55709(7) 0.6746(3) 0.27120(11) 0.0551(5) Uani 0.704(9) 1 d D U P B 3
H1A H 0.5623 0.7985 0.2463 0.083 Uiso 0.704(9) 1 calc R U P B 3
H1B H 0.5566 0.5672 0.2363 0.083 Uiso 0.704(9) 1 calc R U P B 3
H1C H 0.5251 0.6787 0.2939 0.083 Uiso 0.704(9) 1 calc R U P B 3
C24 C 0.6030(3) 0.6399(14) 0.3338(5) 0.0706(17) Uani 0.704(9) 1 d D U P B 3
H24A H 0.6379 0.6384 0.3089 0.085 Uiso 0.704(9) 1 calc R U P B 3
H24B H 0.6038 0.7587 0.3711 0.085 Uiso 0.704(9) 1 calc R U P B 3
C25 C 0.5966(2) 0.4336(9) 0.3778(3) 0.0858(17) Uani 0.704(9) 1 d D U P B 3
H25A H 0.6278 0.4200 0.4164 0.103 Uiso 0.704(9) 1 calc R U P B 3
H25B H 0.5991 0.3165 0.3402 0.103 Uiso 0.704(9) 1 calc R U P B 3
C26 C 0.5452(3) 0.4015(17) 0.4207(5) 0.127(3) Uani 0.704(9) 1 d D U P B 3
H26A H 0.5465 0.2634 0.4463 0.190 Uiso 0.704(9) 1 calc R U P B 3
H26B H 0.5426 0.5122 0.4600 0.190 Uiso 0.704(9) 1 calc R U P B 3
H26C H 0.5137 0.4083 0.3834 0.190 Uiso 0.704(9) 1 calc R U P B 3
N1B N 0.55709(7) 0.6746(3) 0.27120(11) 0.0551(5) Uani 0.296(9) 1 d D U P B 4
H1B1 H 0.5748 0.7669 0.2416 0.083 Uiso 0.296(9) 1 calc R U P B 4
H1B2 H 0.5560 0.5460 0.2480 0.083 Uiso 0.296(9) 1 calc R U P B 4
H1B3 H 0.5229 0.7211 0.2762 0.083 Uiso 0.296(9) 1 calc R U P B 4
C24B C 0.5864(7) 0.658(3) 0.3512(9) 0.088(6) Uani 0.296(9) 1 d D U P B 4
H24C H 0.5883 0.8006 0.3744 0.105 Uiso 0.296(9) 1 calc R U P B 4
H24D H 0.6240 0.6124 0.3441 0.105 Uiso 0.296(9) 1 calc R U P B 4
C25B C 0.5620(8) 0.505(2) 0.4112(9) 0.103(5) Uani 0.296(9) 1 d D U P B 4
H25C H 0.5230 0.5351 0.4141 0.124 Uiso 0.296(9) 1 calc R U P B 4
H25D H 0.5802 0.5277 0.4635 0.124 Uiso 0.296(9) 1 calc R U P B 4
C26B C 0.5701(8) 0.271(2) 0.3847(10) 0.133(6) Uani 0.296(9) 1 d D U P B 4
H26D H 0.5549 0.1752 0.4222 0.200 Uiso 0.296(9) 1 calc R U P B 4
H26E H 0.5518 0.2493 0.3331 0.200 Uiso 0.296(9) 1 calc R U P B 4
H26F H 0.6088 0.2420 0.3823 0.200 Uiso 0.296(9) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.218(3) . ?
O2 C14 1.258(3) . ?
O3 C14 1.236(3) . ?
C2 C3 1.391(4) . ?
C2 C1 1.395(4) . ?
C2 C15 1.522(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.385(4) . ?
C4 C18 1.516(4) . ?
C5 C6 1.388(4) . ?
C6 C1 1.401(3) . ?
C6 C21 1.509(4) . ?
C1 C7 1.505(4) . ?
C7 C8 1.490(3) . ?
C8 C9 1.385(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.382(3) . ?
C11 C14 1.508(3) . ?
C12 C13 1.381(3) . ?
C15 C16 1.511(5) . ?
C15 C17 1.522(5) . ?
C18 C20 1.479(5) . ?
C18 C19 1.501(7) . ?
C21 C23 1.513(4) . ?
C21 C22 1.522(4) . ?
O1P C7P 1.453(18) . ?
O2P C14P 1.259(19) . ?
O3P C14P 1.260(19) . ?
C2P C1P 1.376(17) . ?
C2P C3P 1.415(18) . ?
C2P C15P 1.524(18) . ?
C3P C4P 1.380(18) . ?
C4P C5P 1.370(18) . ?
C4P C18P 1.538(18) . ?
C5P C6P 1.401(17) . ?
C6P C1P 1.390(18) . ?
C6P C21P 1.513(17) . ?
C1P C7P 1.524(17) . ?
C7P C8P 1.526(17) . ?
C7P C21P 1.628(17) . ?
C8P C9P 1.389(18) . ?
C8P C13P 1.389(19) . ?
C9P C10P 1.376(19) . ?
C10P C11P 1.388(19) . ?
C11P C12P 1.385(19) . ?
C11P C14P 1.507(18) . ?
C12P C13P 1.383(19) . ?
C15P C17P 1.47(2) . ?
C15P C16P 1.52(2) . ?
C18P C20P 1.48(2) . ?
C18P C19P 1.49(2) . ?
C21P C23P 1.519(18) . ?
C21P C22P 1.524(18) . ?
N1 C24 1.500(7) . ?
C24 C25 1.496(9) . ?
C25 C26 1.498(8) . ?
N1B C24B 1.487(16) . ?
C24B C25B 1.533(16) . ?
C25B C26B 1.542(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 118.3(2) . . ?
C3 C2 C15 120.9(3) . . ?
C1 C2 C15 120.7(3) . . ?
C4 C3 C2 122.3(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C18 120.9(3) . . ?
C5 C4 C18 121.2(3) . . ?
C4 C5 C6 122.3(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C21 120.8(2) . . ?
C1 C6 C21 120.9(3) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 C7 119.6(2) . . ?
C6 C1 C7 119.5(3) . . ?
O1 C7 C8 120.6(2) . . ?
O1 C7 C1 119.7(2) . . ?
C8 C7 C1 119.7(2) . . ?
C9 C8 C13 119.3(2) . . ?
C9 C8 C7 119.0(2) . . ?
C13 C8 C7 121.8(3) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 C11 120.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C14 121.0(3) . . ?
C10 C11 C14 120.0(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C8 120.0(3) . . ?
O3 C14 O2 124.9(3) . . ?
O3 C14 C11 118.1(3) . . ?
O2 C14 C11 117.0(3) . . ?
C16 C15 C2 111.0(3) . . ?
C16 C15 C17 112.4(4) . . ?
C2 C15 C17 111.3(3) . . ?
C20 C18 C19 112.8(4) . . ?
C20 C18 C4 113.0(4) . . ?
C19 C18 C4 112.0(4) . . ?
C6 C21 C23 113.2(2) . . ?
C6 C21 C22 111.2(2) . . ?
C23 C21 C22 110.6(2) . . ?
C1P C2P C3P 119.8(19) . . ?
C1P C2P C15P 121(2) . . ?
C3P C2P C15P 118(2) . . ?
C4P C3P C2P 116(2) . . ?
C5P C4P C3P 124(2) . . ?
C5P C4P C18P 120(2) . . ?
C3P C4P C18P 116(2) . . ?
C4P C5P C6P 121(2) . . ?
C1P C6P C5P 114.8(19) . . ?
C1P C6P C21P 95.3(15) . . ?
C5P C6P C21P 148(2) . . ?
C2P C1P C6P 124.6(18) . . ?
C2P C1P C7P 141.6(19) . . ?
C6P C1P C7P 93.5(14) . . ?
O1P C7P C1P 108(2) . . ?
O1P C7P C8P 105.0(19) . . ?
C1P C7P C8P 114.4(19) . . ?
O1P C7P C21P 123(2) . . ?
C1P C7P C21P 85.8(13) . . ?
C8P C7P C21P 118.5(17) . . ?
C9P C8P C13P 114(2) . . ?
C9P C8P C7P 124(2) . . ?
C13P C8P C7P 121(2) . . ?
C10P C9P C8P 125(2) . . ?
C9P C10P C11P 120(2) . . ?
C12P C11P C10P 117(2) . . ?
C12P C11P C14P 119(2) . . ?
C10P C11P C14P 124(2) . . ?
C13P C12P C11P 123(2) . . ?
C12P C13P C8P 122(2) . . ?
O2P C14P O3P 123(3) . . ?
O2P C14P C11P 118(3) . . ?
O3P C14P C11P 118(3) . . ?
C17P C15P C16P 107(3) . . ?
C17P C15P C2P 120(3) . . ?
C16P C15P C2P 112(3) . . ?
C20P C18P C19P 118(3) . . ?
C20P C18P C4P 106(2) . . ?
C19P C18P C4P 112(2) . . ?
C6P C21P C23P 110(2) . . ?
C6P C21P C22P 115(2) . . ?
C23P C21P C22P 111(2) . . ?
C6P C21P C7P 85.0(14) . . ?
C23P C21P C7P 117(2) . . ?
C22P C21P C7P 117(2) . . ?
C25 C24 N1 112.0(6) . . ?
C24 C25 C26 118.1(6) . . ?
N1B C24B C25B 117.2(12) . . ?
C24B C25B C26B 109.3(17) . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.029

_chemical_properties_physical    ', Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0minUV_1GPa
_database_code_depnum_ccdc_archive 'CCDC 1539847'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_0minUV_1GPa         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The high value of Rint is a consequence of the high-pressure data 
collection.
;
_vrf_PLAT020_0minUV_1GPa         
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.290 Report
RESPONSE: The high value of Rint is a consequence of the high-pressure data 
collection.
;
_vrf_PLAT029_0minUV_1GPa         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.327 Note
RESPONSE: A low fraction of unique reflections is typical for data 
collections in a high-pressure cell. 
;
_vrf_PLAT201_0minUV_1GPa         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 19 Report
RESPONSE: The treatment of some non-H atoms isotropically is a consequence of 
the high-pressure data collection and the low fraction of unique reflections 
measured. This is not unusual for high-pressure data collections.
;
_vrf_PLAT910_0minUV_1GPa         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          55 Note  
RESPONSE: The missing of reflections are a consequence of the 
high-pressure data collection.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.695(8)
_cell_length_b                   6.000(9)
_cell_length_c                   16.575(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.50(2)
_cell_angle_gamma                90
_cell_volume                     2346(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_pressure       1000000
_cell_measurement_reflns_used    490
_cell_measurement_theta_min      5.7360
_cell_measurement_theta_max      21.2130

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_pressure         1000000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            9527
_diffrn_reflns_av_unetI/netI     0.1977
_diffrn_reflns_av_R_equivalents  0.2894
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.756
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.319
_diffrn_measured_fraction_theta_full 0.326
_diffrn_reflns_Laue_measured_fraction_max 0.319
_diffrn_reflns_Laue_measured_fraction_full 0.326
_diffrn_reflns_point_group_measured_fraction_max 0.319
_diffrn_reflns_point_group_measured_fraction_full 0.326
_reflns_number_total             1383
_reflns_number_gt                441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1383
_refine_ls_number_parameters     111
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.2913
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_ref         0.4152
_refine_ls_wR_factor_gt          0.3171
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5575(4) 0.672(6) 0.2691(5) 0.080(4) Uiso 1 1 d . . . . .
H1A H 0.5659 0.7824 0.2364 0.119 Uiso 1 1 calc R U . . .
H1B H 0.5263 0.7068 0.2923 0.119 Uiso 1 1 calc R U . . .
H1C H 0.5516 0.5473 0.2404 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6048(6) 0.638(7) 0.3321(9) 0.097(4) Uiso 1 1 d . U . . .
H24A H 0.6049 0.7536 0.3732 0.116 Uiso 1 1 calc R U . . .
H24B H 0.6408 0.6427 0.3087 0.116 Uiso 1 1 calc R U . . .
C25 C 0.5951(6) 0.401(7) 0.3702(9) 0.097(4) Uiso 1 1 d . U . . .
H25A H 0.5909 0.2935 0.3265 0.116 Uiso 1 1 calc R U . . .
H25B H 0.6291 0.3619 0.4046 0.116 Uiso 1 1 calc R U . . .
C26 C 0.5472(6) 0.378(7) 0.4174(8) 0.121(6) Uiso 1 1 d . . . . .
H26A H 0.5456 0.2281 0.4372 0.181 Uiso 1 1 calc R U . . .
H26B H 0.5512 0.4797 0.4623 0.181 Uiso 1 1 calc R U . . .
H26C H 0.5129 0.4111 0.3839 0.181 Uiso 1 1 calc R U . . .
O1 O 0.2673(5) 1.384(6) 0.5421(7) 0.171(16) Uani 1 1 d . U . . .
O2 O 0.4605(4) 0.807(4) 0.3315(5) 0.140(15) Uani 1 1 d D U . . .
O3 O 0.4039(5) 0.516(4) 0.3250(7) 0.166(16) Uani 1 1 d D U . . .
C7 C 0.2558(6) 1.192(5) 0.5261(11) 0.077(8) Uiso 1 1 d D . . . .
C1 C 0.2022(3) 1.079(3) 0.5431(5) 0.0726(17) Uiso 1 1 d DG U . . .
C2 C 0.1543(3) 1.082(3) 0.4884(4) 0.0726(17) Uiso 1 1 d DG U . . .
C3 C 0.1053(2) 0.980(3) 0.5105(4) 0.0726(17) Uiso 1 1 d G U . . .
H3 H 0.0725 0.9834 0.4747 0.087 Uiso 1 1 d G U . . .
C4 C 0.1044(3) 0.872(3) 0.5854(5) 0.0726(17) Uiso 1 1 d DG U . . .
C5 C 0.1521(3) 0.869(3) 0.6364(4) 0.0726(17) Uiso 1 1 d G U . . .
H5 H 0.1510 0.7997 0.6866 0.087 Uiso 1 1 d G U . . .
C6 C 0.2034(3) 0.964(3) 0.6182(4) 0.0726(17) Uiso 1 1 d DG U . . .
C14 C 0.4159(7) 0.709(4) 0.3470(10) 0.077(8) Uiso 1 1 d D . . . .
C8 C 0.2978(3) 1.068(3) 0.4809(4) 0.0726(17) Uiso 1 1 d DG U . . .
C9 C 0.3492(4) 1.161(2) 0.4656(4) 0.0726(17) Uiso 1 1 d G U . . .
H9 H 0.3579 1.3033 0.4842 0.087 Uiso 1 1 d G U . . .
C10 C 0.3885(3) 1.046(3) 0.4230(5) 0.0726(17) Uiso 1 1 d G U . . .
H10 H 0.4225 1.1119 0.4120 0.087 Uiso 1 1 d G U . . .
C11 C 0.3753(3) 0.830(2) 0.3972(4) 0.0726(17) Uiso 1 1 d DG U . . .
C12 C 0.3245(4) 0.738(2) 0.4104(5) 0.0726(17) Uiso 1 1 d G U . . .
H12 H 0.3153 0.5986 0.3893 0.087 Uiso 1 1 d G U . . .
C13 C 0.2861(3) 0.849(3) 0.4546(5) 0.0726(17) Uiso 1 1 d G U . . .
H13 H 0.2529 0.7792 0.4668 0.087 Uiso 1 1 d G U . . .
C15 C 0.1584(6) 1.202(4) 0.4063(6) 0.102(8) Uiso 1 1 d DG . . . .
H15 H 0.1983 1.2344 0.3998 0.123 Uiso 1 1 d G U . . .
C16 C 0.1277(9) 1.406(4) 0.4050(7) 0.18(3) Uani 1 1 d G . . . .
H16A H 0.1307 1.4796 0.3540 0.264 Uiso 1 1 d G U . . .
H16B H 0.0884 1.3761 0.4112 0.264 Uiso 1 1 d G U . . .
H16C H 0.1431 1.4984 0.4489 0.264 Uiso 1 1 d G U . . .
C17 C 0.1340(6) 1.032(4) 0.3335(7) 0.14(3) Uani 1 1 d G . . . .
H17A H 0.1559 0.8981 0.3370 0.206 Uiso 1 1 d G U . . .
H17B H 0.0950 0.9979 0.3396 0.206 Uiso 1 1 d G U . . .
H17C H 0.1368 1.1003 0.2814 0.206 Uiso 1 1 d G U . . .
C18 C 0.0490(5) 0.763(4) 0.6059(5) 0.081(5) Uiso 1 1 d DG . . . .
H18 H 0.0193 0.7998 0.5626 0.097 Uiso 1 1 d G U . . .
C19 C 0.0539(7) 0.506(4) 0.6092(8) 0.115(5) Uiso 1 1 d G U . . .
H19A H 0.0185 0.4439 0.6226 0.172 Uiso 1 1 d G U . . .
H19B H 0.0624 0.4510 0.5570 0.172 Uiso 1 1 d G U . . .
H19C H 0.0836 0.4639 0.6500 0.172 Uiso 1 1 d G U . . .
C20 C 0.0318(6) 0.866(4) 0.6864(7) 0.115(5) Uiso 1 1 d G U . . .
H20A H -0.0026 0.7982 0.7008 0.172 Uiso 1 1 d G U . . .
H20B H 0.0615 0.8426 0.7293 0.172 Uiso 1 1 d G U . . .
H20C H 0.0257 1.0223 0.6788 0.172 Uiso 1 1 d G U . . .
C21 C 0.2553(5) 0.959(5) 0.6771(6) 0.083(6) Uiso 1 1 d DG . . . .
H21 H 0.2864 1.0048 0.6454 0.100 Uiso 1 1 d G U . . .
C22 C 0.2518(7) 1.131(5) 0.7488(10) 0.11(4) Uani 1 1 d G U . . .
H22A H 0.2866 1.1283 0.7837 0.172 Uiso 1 1 d G U . . .
H22B H 0.2457 1.2767 0.7265 0.172 Uiso 1 1 d G U . . .
H22C H 0.2208 1.0923 0.7798 0.172 Uiso 1 1 d G U . . .
C23 C 0.2681(6) 0.725(5) 0.7087(10) 0.09(4) Uani 1 1 d G U . . .
H23A H 0.3025 0.7268 0.7448 0.137 Uiso 1 1 d G U . . .
H23B H 0.2373 0.6740 0.7377 0.137 Uiso 1 1 d G U . . .
H23C H 0.2727 0.6286 0.6636 0.137 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C24 1.472(15) . ?
C24 C25 1.58(5) . ?
C25 C26 1.446(18) . ?
O1 C7 1.21(4) . ?
O2 C14 1.258(16) . ?
O3 C14 1.239(19) . ?
C7 C1 1.491(17) . ?
C7 C8 1.499(17) . ?
C1 C2 1.3830 . ?
C1 C6 1.4191 . ?
C2 C3 1.3922 . ?
C2 C15 1.552(14) . ?
C3 C4 1.4009 . ?
C4 C5 1.3444 . ?
C4 C18 1.533(12) . ?
C5 C6 1.4022 . ?
C6 C21 1.495(11) . ?
C14 C11 1.517(9) . ?
C8 C9 1.3864 . ?
C8 C13 1.4036 . ?
C9 C10 1.4013 . ?
C10 C11 1.3901 . ?
C11 C12 1.3610 . ?
C12 C13 1.3913 . ?
C15 C16 1.4215 . ?
C15 C17 1.6430 . ?
C18 C19 1.5467 . ?
C18 C20 1.5622 . ?
C21 C23 1.5176 . ?
C21 C22 1.5820 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C24 C25 106(2) . . ?
C26 C25 C24 117(3) . . ?
O1 C7 C1 124.7(18) . . ?
O1 C7 C8 115.9(15) . . ?
C1 C7 C8 119.2(18) . . ?
C2 C1 C6 121.8 . . ?
C2 C1 C7 122.1(10) . . ?
C6 C1 C7 116.1(11) . . ?
C1 C2 C3 118.3 . . ?
C1 C2 C15 117.7(7) . . ?
C3 C2 C15 124.0(7) . . ?
C2 C3 C4 121.3 . . ?
C5 C4 C3 118.6 . . ?
C5 C4 C18 122.7(8) . . ?
C3 C4 C18 118.7(8) . . ?
C4 C5 C6 123.6 . . ?
C5 C6 C1 116.2 . . ?
C5 C6 C21 121.8(10) . . ?
C1 C6 C21 121.9(10) . . ?
O3 C14 O2 123.4(14) . . ?
O3 C14 C11 118.1(16) . . ?
O2 C14 C11 118.5(16) . . ?
C9 C8 C13 118.1 . . ?
C9 C8 C7 121.9(11) . . ?
C13 C8 C7 119.9(11) . . ?
C8 C9 C10 122.1 . . ?
C11 C10 C9 118.2 . . ?
C12 C11 C10 120.3 . . ?
C12 C11 C14 120.6(11) . . ?
C10 C11 C14 118.8(11) . . ?
C11 C12 C13 121.6 . . ?
C12 C13 C8 119.4 . . ?
C16 C15 C2 109.8(14) . . ?
C16 C15 C17 112.3 . . ?
C2 C15 C17 107.9(12) . . ?
C4 C18 C19 111.8(15) . . ?
C4 C18 C20 108.6(10) . . ?
C19 C18 C20 113.0 . . ?
C6 C21 C23 111.7(17) . . ?
C6 C21 C22 112.1(15) . . ?
C23 C21 C22 111.5 . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.045



#===END
_chemical_properties_physical    ', Photo-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_35minUV
_database_code_depnum_ccdc_archive 'CCDC 1539846'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.429(2)
_cell_length_b                   6.1940(6)
_cell_length_c                   16.7949(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.294(9)
_cell_angle_gamma                90
_cell_volume                     2537.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    1260
_cell_measurement_theta_min      2.4260
_cell_measurement_theta_max      20.9420

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            8673
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4446
_reflns_number_gt                2317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+1.6528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4446
_refine_ls_number_parameters     510
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.1120
_refine_ls_wR_factor_ref         0.3196
_refine_ls_wR_factor_gt          0.2751
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2704(5) 1.3469(11) 0.5395(7) 0.084(3) Uani 0.699(3) 1 d D U P A 1
O2 O 0.4564(4) 0.804(2) 0.3191(9) 0.073(3) Uani 0.699(3) 1 d D U P A 1
O3 O 0.4100(3) 0.4998(13) 0.3298(6) 0.076(2) Uani 0.699(3) 1 d D U P A 1
C2 C 0.1617(4) 1.0752(16) 0.4895(5) 0.061(2) Uani 0.699(3) 1 d D U P A 1
C3 C 0.1131(4) 0.9881(18) 0.5133(6) 0.077(3) Uani 0.699(3) 1 d D U P A 1
H3 H 0.0817 0.9998 0.4794 0.092 Uiso 0.699(3) 1 calc R U P A 1
C4 C 0.1095(4) 0.8830(19) 0.5865(7) 0.080(3) Uani 0.699(3) 1 d D U P A 1
C5 C 0.1565(4) 0.8704(19) 0.6361(6) 0.073(3) Uani 0.699(3) 1 d D U P A 1
H5 H 0.1553 0.8009 0.6851 0.088 Uiso 0.699(3) 1 calc R U P A 1
C6 C 0.2053(4) 0.9589(19) 0.6143(5) 0.063(2) Uani 0.699(3) 1 d D U P A 1
C1 C 0.2075(3) 1.0636(13) 0.5414(5) 0.052(2) Uani 0.699(3) 1 d D U P A 1
C7 C 0.2599(3) 1.1626(14) 0.5183(5) 0.061(2) Uani 0.699(3) 1 d D U P A 1
C8 C 0.2995(3) 1.0369(12) 0.4732(5) 0.047(2) Uani 0.699(3) 1 d D U P A 1
C9 C 0.3477(3) 1.1321(12) 0.4534(5) 0.052(2) Uani 0.699(3) 1 d D U P A 1
H9 H 0.3549 1.2740 0.4688 0.063 Uiso 0.699(3) 1 calc R U P A 1
C10 C 0.3853(4) 1.0219(17) 0.4115(7) 0.058(3) Uani 0.699(3) 1 d D U P A 1
H10 H 0.4173 1.0900 0.3977 0.070 Uiso 0.699(3) 1 calc R U P A 1
C11 C 0.3757(5) 0.813(2) 0.3900(10) 0.049(3) Uani 0.699(3) 1 d D U P A 1
C12 C 0.3279(4) 0.7114(16) 0.4119(7) 0.052(3) Uani 0.699(3) 1 d D U P A 1
H12 H 0.3212 0.5682 0.3977 0.063 Uiso 0.699(3) 1 calc R U P A 1
C13 C 0.2907(4) 0.8221(18) 0.4544(8) 0.059(3) Uani 0.699(3) 1 d D U P A 1
H13 H 0.2595 0.7525 0.4705 0.071 Uiso 0.699(3) 1 calc R U P A 1
C14 C 0.4174(4) 0.6915(17) 0.3431(6) 0.057(3) Uani 0.699(3) 1 d D U P A 1
C15 C 0.1637(5) 1.1920(19) 0.4096(6) 0.084(3) Uani 0.699(3) 1 d D U P A 1
H15 H 0.2027 1.2182 0.4021 0.101 Uiso 0.699(3) 1 calc R U P A 1
C16 C 0.1377(10) 1.409(2) 0.4111(10) 0.132(6) Uani 0.699(3) 1 d D U P A 1
H16A H 0.1523 1.4881 0.4568 0.198 Uiso 0.699(3) 1 calc R U P A 1
H16B H 0.1452 1.4865 0.3634 0.198 Uiso 0.699(3) 1 calc R U P A 1
H16C H 0.0988 1.3933 0.4141 0.198 Uiso 0.699(3) 1 calc R U P A 1
C17 C 0.1435(7) 1.054(3) 0.3396(6) 0.126(5) Uani 0.699(3) 1 d D U P A 1
H17A H 0.1618 0.9169 0.3422 0.190 Uiso 0.699(3) 1 calc R U P A 1
H17B H 0.1046 1.0322 0.3414 0.190 Uiso 0.699(3) 1 calc R U P A 1
H17C H 0.1511 1.1254 0.2907 0.190 Uiso 0.699(3) 1 calc R U P A 1
C18 C 0.0547(5) 0.790(2) 0.6097(8) 0.113(4) Uani 0.699(3) 1 d D U P A 1
H18 H 0.0282 0.8355 0.5670 0.135 Uiso 0.699(3) 1 calc R U P A 1
C19 C 0.0530(9) 0.551(3) 0.6083(18) 0.176(7) Uani 0.699(3) 1 d D U P A 1
H19A H 0.0661 0.4996 0.5589 0.263 Uiso 0.699(3) 1 calc R U P A 1
H19B H 0.0758 0.4948 0.6520 0.263 Uiso 0.699(3) 1 calc R U P A 1
H19C H 0.0160 0.5027 0.6131 0.263 Uiso 0.699(3) 1 calc R U P A 1
C20 C 0.0352(6) 0.895(3) 0.6840(10) 0.157(7) Uani 0.699(3) 1 d D U P A 1
H20A H 0.0379 1.0487 0.6794 0.236 Uiso 0.699(3) 1 calc R U P A 1
H20B H -0.0022 0.8549 0.6906 0.236 Uiso 0.699(3) 1 calc R U P A 1
H20C H 0.0576 0.8469 0.7295 0.236 Uiso 0.699(3) 1 calc R U P A 1
C21 C 0.2565(4) 0.9406(17) 0.6697(6) 0.085(3) Uani 0.699(3) 1 d D U P A 1
H21 H 0.2877 0.9750 0.6378 0.101 Uiso 0.699(3) 1 calc R U P A 1
C22 C 0.2565(5) 1.1041(16) 0.7350(7) 0.108(3) Uani 0.699(3) 1 d D U P A 1
H22A H 0.2502 1.2449 0.7125 0.163 Uiso 0.699(3) 1 calc R U P A 1
H22B H 0.2280 1.0704 0.7701 0.163 Uiso 0.699(3) 1 calc R U P A 1
H22C H 0.2914 1.1021 0.7645 0.163 Uiso 0.699(3) 1 calc R U P A 1
C23 C 0.2664(5) 0.7159(15) 0.7026(6) 0.105(3) Uani 0.699(3) 1 d D U P A 1
H23A H 0.2661 0.6144 0.6594 0.157 Uiso 0.699(3) 1 calc R U P A 1
H23B H 0.3013 0.7111 0.7319 0.157 Uiso 0.699(3) 1 calc R U P A 1
H23C H 0.2379 0.6794 0.7374 0.157 Uiso 0.699(3) 1 calc R U P A 1
O1Z O 0.2435(19) 1.340(6) 0.503(3) 0.066(14) Uiso 0.068(3) 1 d D U P B 2
O2Z O 0.455(2) 0.79(2) 0.333(9) 0.073(13) Uiso 0.068(3) 1 d D U P B 2
O3Z O 0.395(3) 0.553(9) 0.287(4) 0.071(12) Uiso 0.068(3) 1 d D U P B 2
C2Z C 0.1522(18) 0.969(11) 0.496(3) 0.091(19) Uiso 0.068(3) 1 d D U P B 2
C3Z C 0.1092(19) 0.835(11) 0.519(3) 0.092(18) Uiso 0.068(3) 1 d D U P B 2
H3Z H 0.0768 0.8209 0.4875 0.111 Uiso 0.068(3) 1 calc R U P B 2
C4Z C 0.117(2) 0.726(11) 0.591(3) 0.096(18) Uiso 0.068(3) 1 d D U P B 2
C5Z C 0.166(2) 0.745(11) 0.636(3) 0.091(19) Uiso 0.068(3) 1 d D U P B 2
H5Z H 0.1706 0.6649 0.6832 0.110 Uiso 0.068(3) 1 calc R U P B 2
C6Z C 0.208(2) 0.881(11) 0.615(3) 0.077(19) Uiso 0.068(3) 1 d D U P B 2
C1Z C 0.1998(18) 0.989(10) 0.543(3) 0.08(2) Uiso 0.068(3) 1 d D U P B 2
C7Z C 0.2288(14) 1.120(6) 0.482(2) 0.081(16) Uiso 0.068(3) 1 d D U P B 2
C8Z C 0.2782(15) 1.022(6) 0.445(3) 0.044(10) Uiso 0.068(3) 1 d D U P B 2
C9Z C 0.3225(17) 1.146(7) 0.424(3) 0.067(17) Uiso 0.068(3) 1 d D U P B 2
H9Z H 0.3239 1.2917 0.4378 0.080 Uiso 0.068(3) 1 calc R U P B 2
C10Z C 0.3644(19) 1.056(8) 0.384(3) 0.073(18) Uiso 0.068(3) 1 d D U P B 2
H10Z H 0.3942 1.1399 0.3710 0.088 Uiso 0.068(3) 1 calc R U P B 2
C11Z C 0.362(2) 0.841(8) 0.362(4) 0.069(19) Uiso 0.068(3) 1 d D U P B 2
C12Z C 0.319(3) 0.714(8) 0.385(5) 0.067(19) Uiso 0.068(3) 1 d D U P B 2
H12Z H 0.3184 0.5665 0.3735 0.080 Uiso 0.068(3) 1 calc R U P B 2
C13Z C 0.277(2) 0.806(7) 0.424(4) 0.053(17) Uiso 0.068(3) 1 d D U P B 2
H13Z H 0.2470 0.7213 0.4372 0.063 Uiso 0.068(3) 1 calc R U P B 2
C14Z C 0.407(2) 0.728(10) 0.320(5) 0.059(10) Uiso 0.068(3) 1 d D U P B 2
C15Z C 0.1724(16) 1.100(8) 0.427(3) 0.098(19) Uiso 0.068(3) 1 d D U P B 2
C16Z C 0.142(3) 1.313(11) 0.412(6) 0.14(4) Uiso 0.068(3) 1 d D U P B 2
H16D H 0.1409 1.3911 0.4610 0.207 Uiso 0.068(3) 1 calc R U P B 2
H16E H 0.1613 1.3972 0.3742 0.207 Uiso 0.068(3) 1 calc R U P B 2
H16F H 0.1057 1.2842 0.3906 0.207 Uiso 0.068(3) 1 calc R U P B 2
C17Z C 0.175(3) 0.975(15) 0.351(3) 0.10(3) Uiso 0.068(3) 1 d D U P B 2
H17D H 0.1881 1.0670 0.3098 0.155 Uiso 0.068(3) 1 calc R U P B 2
H17E H 0.1997 0.8550 0.3589 0.155 Uiso 0.068(3) 1 calc R U P B 2
H17F H 0.1392 0.9221 0.3344 0.155 Uiso 0.068(3) 1 calc R U P B 2
C18Z C 0.067(3) 0.632(13) 0.629(4) 0.11(2) Uiso 0.068(3) 1 d D U P B 2
H18Z H 0.0379 0.6924 0.5943 0.137 Uiso 0.068(3) 1 calc R U P B 2
C19Z C 0.061(6) 0.399(15) 0.611(9) 0.18(2) Uiso 0.068(3) 1 d D U P B 2
H19D H 0.0727 0.3709 0.5585 0.264 Uiso 0.068(3) 1 calc R U P B 2
H19E H 0.0822 0.3156 0.6493 0.264 Uiso 0.068(3) 1 calc R U P B 2
H19F H 0.0227 0.3602 0.6129 0.264 Uiso 0.068(3) 1 calc R U P B 2
C20Z C 0.052(5) 0.72(2) 0.705(6) 0.17(2) Uiso 0.068(3) 1 d D U P B 2
H20D H 0.0591 0.8683 0.7076 0.249 Uiso 0.068(3) 1 calc R U P B 2
H20E H 0.0138 0.6897 0.7112 0.249 Uiso 0.068(3) 1 calc R U P B 2
H20F H 0.0733 0.6451 0.7476 0.249 Uiso 0.068(3) 1 calc R U P B 2
C21Z C 0.256(2) 0.937(12) 0.674(3) 0.08(2) Uiso 0.068(3) 1 d D U P B 2
H21Z H 0.2754 1.0596 0.6527 0.100 Uiso 0.068(3) 1 calc R U P B 2
C22Z C 0.232(4) 1.010(18) 0.752(4) 0.105(19) Uiso 0.068(3) 1 d D U P B 2
H22D H 0.2062 1.1230 0.7411 0.158 Uiso 0.068(3) 1 calc R U P B 2
H22E H 0.2147 0.8900 0.7761 0.158 Uiso 0.068(3) 1 calc R U P B 2
H22F H 0.2616 1.0621 0.7875 0.158 Uiso 0.068(3) 1 calc R U P B 2
C23Z C 0.296(3) 0.762(17) 0.691(6) 0.10(3) Uiso 0.068(3) 1 d D U P B 2
H23D H 0.3109 0.7156 0.6423 0.153 Uiso 0.068(3) 1 calc R U P B 2
H23E H 0.3253 0.8144 0.7268 0.153 Uiso 0.068(3) 1 calc R U P B 2
H23F H 0.2784 0.6423 0.7154 0.153 Uiso 0.068(3) 1 calc R U P B 2
O1P O 0.2601(19) 1.316(4) 0.534(3) 0.122(15) Uiso 0.233(3) 1 d D U P C 3
O2P O 0.4426(10) 0.782(5) 0.2970(17) 0.075(8) Uiso 0.233(3) 1 d D U P C 3
O3P O 0.3947(10) 0.482(4) 0.3100(17) 0.059(7) Uiso 0.233(3) 1 d D U P C 3
C2P C 0.1480(10) 1.029(6) 0.4776(16) 0.095(14) Uiso 0.233(3) 1 d D U P C 3
C3P C 0.0990(10) 0.932(5) 0.4985(16) 0.076(11) Uiso 0.233(3) 1 d D U P C 3
H3P H 0.0675 0.9384 0.4648 0.091 Uiso 0.233(3) 1 calc R U P C 3
C4P C 0.0990(11) 0.825(5) 0.5714(17) 0.084(13) Uiso 0.233(3) 1 d D U P C 3
C5P C 0.1455(11) 0.806(5) 0.6227(18) 0.076(11) Uiso 0.233(3) 1 d D U P C 3
H5P H 0.1448 0.7256 0.6693 0.091 Uiso 0.233(3) 1 calc R U P C 3
C6P C 0.1933(10) 0.912(6) 0.6027(16) 0.076(12) Uiso 0.233(3) 1 d D U P C 3
C1P C 0.1935(8) 1.005(5) 0.5282(14) 0.054(9) Uiso 0.233(3) 1 d D U P C 3
C7P C 0.2530(8) 1.084(3) 0.5410(11) 0.069(9) Uiso 0.233(3) 1 d D U P C 3
C8P C 0.2948(9) 0.980(4) 0.4889(15) 0.058(7) Uiso 0.233(3) 1 d D U P C 3
C9P C 0.3455(10) 1.073(4) 0.4749(16) 0.074(11) Uiso 0.233(3) 1 d D U P C 3
H9P H 0.3555 1.2006 0.5010 0.089 Uiso 0.233(3) 1 calc R U P C 3
C10P C 0.3818(12) 0.982(5) 0.4231(17) 0.061(12) Uiso 0.233(3) 1 d D U P C 3
H10P H 0.4153 1.0478 0.4159 0.073 Uiso 0.233(3) 1 calc R U P C 3
C11P C 0.3681(15) 0.793(6) 0.382(3) 0.052(12) Uiso 0.233(3) 1 d D U P C 3
C12P C 0.3178(13) 0.695(6) 0.396(3) 0.075(14) Uiso 0.233(3) 1 d D U P C 3
H12P H 0.3088 0.5624 0.3729 0.090 Uiso 0.233(3) 1 calc R U P C 3
C13P C 0.2816(13) 0.797(6) 0.444(2) 0.064(12) Uiso 0.233(3) 1 d D U P C 3
H13P H 0.2466 0.7389 0.4470 0.076 Uiso 0.233(3) 1 calc R U P C 3
C14P C 0.4055(12) 0.674(4) 0.3275(19) 0.044(8) Uiso 0.233(3) 1 d D U P C 3
C15P C 0.1506(16) 1.137(6) 0.3963(18) 0.095(14) Uiso 0.233(3) 1 d D U P C 3
H15P H 0.1893 1.1572 0.3860 0.114 Uiso 0.233(3) 1 calc R U P C 3
C16P C 0.123(3) 1.355(7) 0.393(4) 0.16(3) Uiso 0.233(3) 1 d D U P C 3
H16G H 0.1394 1.4459 0.4339 0.239 Uiso 0.233(3) 1 calc R U P C 3
H16H H 0.1281 1.4196 0.3416 0.239 Uiso 0.233(3) 1 calc R U P C 3
H16I H 0.0848 1.3383 0.4001 0.239 Uiso 0.233(3) 1 calc R U P C 3
C17P C 0.126(2) 0.995(7) 0.333(2) 0.124(17) Uiso 0.233(3) 1 d D U P C 3
H17G H 0.1437 0.8567 0.3358 0.185 Uiso 0.233(3) 1 calc R U P C 3
H17H H 0.0876 0.9779 0.3404 0.185 Uiso 0.233(3) 1 calc R U P C 3
H17I H 0.1309 1.0592 0.2819 0.185 Uiso 0.233(3) 1 calc R U P C 3
C18P C 0.0464(13) 0.729(7) 0.602(3) 0.113(13) Uiso 0.233(3) 1 d D U P C 3
H18P H 0.0188 0.7402 0.5570 0.136 Uiso 0.233(3) 1 calc R U P C 3
C19P C 0.054(3) 0.492(7) 0.617(5) 0.160(15) Uiso 0.233(3) 1 d D U P C 3
H19G H 0.0698 0.4262 0.5712 0.240 Uiso 0.233(3) 1 calc R U P C 3
H19H H 0.0789 0.4717 0.6629 0.240 Uiso 0.233(3) 1 calc R U P C 3
H19I H 0.0197 0.4262 0.6256 0.240 Uiso 0.233(3) 1 calc R U P C 3
C20P C 0.023(3) 0.840(11) 0.670(4) 0.172(17) Uiso 0.233(3) 1 d D U P C 3
H20G H 0.0183 0.9904 0.6577 0.259 Uiso 0.233(3) 1 calc R U P C 3
H20H H -0.0123 0.7774 0.6791 0.259 Uiso 0.233(3) 1 calc R U P C 3
H20I H 0.0469 0.8229 0.7163 0.259 Uiso 0.233(3) 1 calc R U P C 3
C21P C 0.2495(9) 0.991(3) 0.6310(11) 0.074(8) Uiso 0.233(3) 1 d D U P C 3
C22P C 0.2519(15) 1.165(5) 0.6943(16) 0.114(12) Uiso 0.233(3) 1 d D U P C 3
H22G H 0.2895 1.2017 0.7077 0.171 Uiso 0.233(3) 1 calc R U P C 3
H22H H 0.2326 1.2901 0.6745 0.171 Uiso 0.233(3) 1 calc R U P C 3
H22I H 0.2353 1.1124 0.7411 0.171 Uiso 0.233(3) 1 calc R U P C 3
C23P C 0.2902(10) 0.810(4) 0.6492(15) 0.082(7) Uiso 0.233(3) 1 d D U P C 3
H23G H 0.3250 0.8698 0.6669 0.123 Uiso 0.233(3) 1 calc R U P C 3
H23H H 0.2769 0.7191 0.6903 0.123 Uiso 0.233(3) 1 calc R U P C 3
H23I H 0.2943 0.7255 0.6019 0.123 Uiso 0.233(3) 1 calc R U P C 3
N1 N 0.55595(15) 0.6797(6) 0.2735(3) 0.0716(12) Uani 0.613(19) 1 d D . P D 4
H1A H 0.5623 0.8030 0.2484 0.107 Uiso 0.613(19) 1 calc R U P D 4
H1B H 0.5544 0.5718 0.2384 0.107 Uiso 0.613(19) 1 calc R U P D 4
H1C H 0.5242 0.6889 0.2968 0.107 Uiso 0.613(19) 1 calc R U P D 4
C24 C 0.6008(5) 0.639(2) 0.3348(8) 0.084(4) Uani 0.613(19) 1 d D U P D 4
H24A H 0.6027 0.7595 0.3716 0.101 Uiso 0.613(19) 1 calc R U P D 4
H24B H 0.6352 0.6335 0.3088 0.101 Uiso 0.613(19) 1 calc R U P D 4
C25 C 0.5949(5) 0.435(2) 0.3816(8) 0.119(5) Uani 0.613(19) 1 d D U P D 4
H25A H 0.5992 0.3138 0.3457 0.143 Uiso 0.613(19) 1 calc R U P D 4
H25B H 0.6251 0.4281 0.4217 0.143 Uiso 0.613(19) 1 calc R U P D 4
C26 C 0.5430(8) 0.402(5) 0.4224(16) 0.170(11) Uani 0.613(19) 1 d D U P D 4
H26A H 0.5444 0.2665 0.4501 0.255 Uiso 0.613(19) 1 calc R U P D 4
H26B H 0.5386 0.5170 0.4599 0.255 Uiso 0.613(19) 1 calc R U P D 4
H26C H 0.5126 0.4022 0.3836 0.255 Uiso 0.613(19) 1 calc R U P D 4
N1B N 0.55595(15) 0.6797(6) 0.2735(3) 0.0716(12) Uani 0.387(19) 1 d D . P D 5
H1D H 0.5717 0.7782 0.2437 0.107 Uiso 0.387(19) 1 calc R U P D 5
H1E H 0.5603 0.5494 0.2524 0.107 Uiso 0.387(19) 1 calc R U P D 5
H1F H 0.5203 0.7086 0.2751 0.107 Uiso 0.387(19) 1 calc R U P D 5
C24B C 0.5817(10) 0.684(4) 0.3550(11) 0.107(7) Uani 0.387(19) 1 d D U P D 5
H24C H 0.5777 0.8288 0.3763 0.128 Uiso 0.387(19) 1 calc R U P D 5
H24D H 0.6206 0.6576 0.3519 0.128 Uiso 0.387(19) 1 calc R U P D 5
C25B C 0.5592(11) 0.524(4) 0.4142(13) 0.119(10) Uani 0.387(19) 1 d D U P D 5
H25C H 0.5791 0.5421 0.4653 0.142 Uiso 0.387(19) 1 calc R U P D 5
H25D H 0.5211 0.5589 0.4213 0.142 Uiso 0.387(19) 1 calc R U P D 5
C26B C 0.5625(15) 0.288(4) 0.390(2) 0.169(13) Uani 0.387(19) 1 d D U P D 5
H26D H 0.5476 0.1993 0.4306 0.253 Uiso 0.387(19) 1 calc R U P D 5
H26E H 0.5420 0.2658 0.3404 0.253 Uiso 0.387(19) 1 calc R U P D 5
H26F H 0.6002 0.2490 0.3845 0.253 Uiso 0.387(19) 1 calc R U P D 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.218(10) . ?
O2 C14 1.267(10) . ?
O3 C14 1.220(9) . ?
C2 C1 1.379(10) . ?
C2 C3 1.385(11) . ?
C2 C15 1.528(10) . ?
C3 C4 1.398(10) . ?
C4 C5 1.382(11) . ?
C4 C18 1.527(11) . ?
C5 C6 1.379(11) . ?
C6 C1 1.391(9) . ?
C6 C21 1.520(11) . ?
C1 C7 1.490(10) . ?
C7 C8 1.483(8) . ?
C8 C9 1.374(9) . ?
C8 C13 1.381(11) . ?
C9 C10 1.372(9) . ?
C10 C11 1.357(11) . ?
C11 C12 1.396(10) . ?
C11 C14 1.523(9) . ?
C12 C13 1.370(8) . ?
C15 C16 1.490(12) . ?
C15 C17 1.514(13) . ?
C18 C19 1.485(14) . ?
C18 C20 1.506(13) . ?
C21 C22 1.492(11) . ?
C21 C23 1.512(11) . ?
O1Z C7Z 1.444(19) . ?
O2Z C14Z 1.25(2) . ?
O3Z C14Z 1.25(2) . ?
C2Z C1Z 1.374(19) . ?
C2Z C3Z 1.411(18) . ?
C2Z C15Z 1.515(18) . ?
C3Z C4Z 1.387(19) . ?
C4Z C5Z 1.384(19) . ?
C4Z C18Z 1.524(19) . ?
C5Z C6Z 1.401(19) . ?
C6Z C1Z 1.386(18) . ?
C6Z C21Z 1.523(19) . ?
C1Z C7Z 1.510(18) . ?
C7Z C8Z 1.518(17) . ?
C7Z C15Z 1.623(19) . ?
C8Z C13Z 1.383(19) . ?
C8Z C9Z 1.391(19) . ?
C9Z C10Z 1.381(19) . ?
C10Z C11Z 1.382(19) . ?
C11Z C12Z 1.390(19) . ?
C11Z C14Z 1.512(18) . ?
C12Z C13Z 1.382(19) . ?
C15Z C17Z 1.506(19) . ?
C15Z C16Z 1.522(19) . ?
C18Z C20Z 1.44(2) . ?
C18Z C19Z 1.48(2) . ?
C21Z C23Z 1.48(2) . ?
C21Z C22Z 1.52(2) . ?
O1P C7P 1.448(18) . ?
O2P C14P 1.259(18) . ?
O3P C14P 1.249(18) . ?
C2P C1P 1.368(17) . ?
C2P C3P 1.403(18) . ?
C2P C15P 1.524(18) . ?
C3P C4P 1.391(18) . ?
C4P C5P 1.391(18) . ?
C4P C18P 1.527(18) . ?
C5P C6P 1.397(17) . ?
C6P C1P 1.379(18) . ?
C6P C21P 1.506(17) . ?
C1P C7P 1.536(17) . ?
C7P C8P 1.527(16) . ?
C7P C21P 1.626(17) . ?
C8P C13P 1.387(18) . ?
C8P C9P 1.400(18) . ?
C9P C10P 1.396(18) . ?
C10P C11P 1.386(18) . ?
C11P C12P 1.400(18) . ?
C11P C14P 1.523(17) . ?
C12P C13P 1.386(18) . ?
C15P C17P 1.48(2) . ?
C15P C16P 1.51(2) . ?
C18P C20P 1.48(2) . ?
C18P C19P 1.50(2) . ?
C21P C22P 1.512(18) . ?
C21P C23P 1.518(17) . ?
N1 C24 1.481(10) . ?
C24 C25 1.501(14) . ?
C25 C26 1.488(15) . ?
N1B C24B 1.474(17) . ?
C24B C25B 1.531(18) . ?
C25B C26B 1.519(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C2 C3 118.4(7) . . ?
C1 C2 C15 120.9(8) . . ?
C3 C2 C15 120.6(9) . . ?
C2 C3 C4 122.2(9) . . ?
C5 C4 C3 117.7(8) . . ?
C5 C4 C18 122.3(9) . . ?
C3 C4 C18 120.0(10) . . ?
C6 C5 C4 121.2(8) . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C21 120.1(7) . . ?
C1 C6 C21 120.1(8) . . ?
C2 C1 C6 120.6(8) . . ?
C2 C1 C7 119.5(7) . . ?
C6 C1 C7 119.9(8) . . ?
O1 C7 C8 120.6(7) . . ?
O1 C7 C1 118.6(6) . . ?
C8 C7 C1 120.7(7) . . ?
C9 C8 C13 118.8(6) . . ?
C9 C8 C7 119.4(7) . . ?
C13 C8 C7 121.7(7) . . ?
C10 C9 C8 121.3(7) . . ?
C11 C10 C9 120.0(8) . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 C14 119.9(8) . . ?
C12 C11 C14 120.4(8) . . ?
C13 C12 C11 120.0(8) . . ?
C12 C13 C8 120.2(8) . . ?
O3 C14 O2 125.9(8) . . ?
O3 C14 C11 118.7(8) . . ?
O2 C14 C11 115.4(8) . . ?
C16 C15 C17 113.7(11) . . ?
C16 C15 C2 112.2(8) . . ?
C17 C15 C2 112.9(10) . . ?
C19 C18 C20 115.6(11) . . ?
C19 C18 C4 113.3(10) . . ?
C20 C18 C4 111.9(10) . . ?
C22 C21 C23 111.3(8) . . ?
C22 C21 C6 111.4(9) . . ?
C23 C21 C6 113.6(8) . . ?
C1Z C2Z C3Z 121(2) . . ?
C1Z C2Z C15Z 95.1(17) . . ?
C3Z C2Z C15Z 144(2) . . ?
C4Z C3Z C2Z 117(2) . . ?
C5Z C4Z C3Z 121(2) . . ?
C5Z C4Z C18Z 119(3) . . ?
C3Z C4Z C18Z 119(3) . . ?
C4Z C5Z C6Z 122(2) . . ?
C1Z C6Z C5Z 116(2) . . ?
C1Z C6Z C21Z 122(3) . . ?
C5Z C6Z C21Z 121(2) . . ?
C2Z C1Z C6Z 123(2) . . ?
C2Z C1Z C7Z 94.3(17) . . ?
C6Z C1Z C7Z 142(2) . . ?
O1Z C7Z C1Z 118(3) . . ?
O1Z C7Z C8Z 106(2) . . ?
C1Z C7Z C8Z 118(3) . . ?
O1Z C7Z C15Z 113(2) . . ?
C1Z C7Z C15Z 85.9(15) . . ?
C8Z C7Z C15Z 114(2) . . ?
C13Z C8Z C9Z 119(2) . . ?
C13Z C8Z C7Z 119(2) . . ?
C9Z C8Z C7Z 122(2) . . ?
C10Z C9Z C8Z 121(2) . . ?
C9Z C10Z C11Z 120(2) . . ?
C10Z C11Z C12Z 119(2) . . ?
C10Z C11Z C14Z 123(3) . . ?
C12Z C11Z C14Z 117(2) . . ?
C13Z C12Z C11Z 120(2) . . ?
C12Z C13Z C8Z 121(2) . . ?
O2Z C14Z O3Z 124(3) . . ?
O2Z C14Z C11Z 118(3) . . ?
O3Z C14Z C11Z 116(3) . . ?
C17Z C15Z C2Z 114(3) . . ?
C17Z C15Z C16Z 110(2) . . ?
C2Z C15Z C16Z 115(3) . . ?
C17Z C15Z C7Z 117(3) . . ?
C2Z C15Z C7Z 84.7(15) . . ?
C16Z C15Z C7Z 115(3) . . ?
C20Z C18Z C19Z 120(3) . . ?
C20Z C18Z C4Z 119(3) . . ?
C19Z C18Z C4Z 111(3) . . ?
C23Z C21Z C22Z 109(3) . . ?
C23Z C21Z C6Z 116(3) . . ?
C22Z C21Z C6Z 109(3) . . ?
C1P C2P C3P 118.3(18) . . ?
C1P C2P C15P 122(2) . . ?
C3P C2P C15P 119.5(19) . . ?
C4P C3P C2P 117.9(19) . . ?
C3P C4P C5P 122.8(19) . . ?
C3P C4P C18P 121(2) . . ?
C5P C4P C18P 116(2) . . ?
C4P C5P C6P 119(2) . . ?
C1P C6P C5P 117.5(18) . . ?
C1P C6P C21P 95.8(14) . . ?
C5P C6P C21P 147(2) . . ?
C2P C1P C6P 124.2(17) . . ?
C2P C1P C7P 141.5(18) . . ?
C6P C1P C7P 93.3(14) . . ?
O1P C7P C8P 106.5(19) . . ?
O1P C7P C1P 115(2) . . ?
C8P C7P C1P 116.2(17) . . ?
O1P C7P C21P 116(2) . . ?
C8P C7P C21P 117.0(16) . . ?
C1P C7P C21P 85.2(12) . . ?
C13P C8P C9P 115.3(18) . . ?
C13P C8P C7P 121.0(18) . . ?
C9P C8P C7P 123.3(18) . . ?
C10P C9P C8P 123(2) . . ?
C11P C10P C9P 120(2) . . ?
C10P C11P C12P 118.2(18) . . ?
C10P C11P C14P 125(2) . . ?
C12P C11P C14P 117(2) . . ?
C13P C12P C11P 120(2) . . ?
C12P C13P C8P 123(2) . . ?
O3P C14P O2P 124(2) . . ?
O3P C14P C11P 118(2) . . ?
O2P C14P C11P 117(2) . . ?
C17P C15P C16P 110(3) . . ?
C17P C15P C2P 110(2) . . ?
C16P C15P C2P 113(3) . . ?
C20P C18P C19P 112(3) . . ?
C20P C18P C4P 117(3) . . ?
C19P C18P C4P 109(3) . . ?
C6P C21P C22P 117(2) . . ?
C6P C21P C23P 113.5(19) . . ?
C22P C21P C23P 112.7(18) . . ?
C6P C21P C7P 85.3(13) . . ?
C22P C21P C7P 113.4(17) . . ?
C23P C21P C7P 112.4(16) . . ?
N1 C24 C25 114.8(9) . . ?
C26 C25 C24 117.6(15) . . ?
N1B C24B C25B 116.1(16) . . ?
C26B C25B C24B 115(2) . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.043

_chemical_properties_physical    ', Photo-sensitive'
